Kedziera, DariuszStanke, MonikaBubin, SergiyBarysz, MariaAdamowicz, Ludwik2016-01-292016-01-292006Dariusz Kedziera, Monika Stanke, Sergiy Bubin, Maria Barysz, Ludwik Adamowicz; 2006; Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations; THE JOURNAL OF CHEMICAL PHYSICShttp://nur.nu.edu.kz/handle/123456789/1096The Pauli approach to account for the mass-velocity and Darwin relativistic corrections has been applied to the formalism for quantum mechanical molecular calculations that does not assume the Born-Oppenheimer BO approximation regarding separability of the electronic and nuclear motions in molecular systems. The corrections are determined using the first order perturbation theory and are derived for the non-BO wave function of a diatomic system expressed in terms of explicitly correlated Gaussian functions with premultipliers in the form of even powers of the internuclear distance. As a numerical example we used calculations of the transition energies for pure vibrational states of the HD+ ionenAttribution-NonCommercial-ShareAlike 3.0 United StatesResearch Subject Categories::NATURAL SCIENCES::Physicsnon-Born-Oppenheimer variational calculationsArticle